2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H9BrCl2N2O3S — CID 68662906

IUPAC2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C14H9BrCl2N2O3S/c15-10-4-2-1-3-8(10)7-19-14(20)18-12-6-9(16)5-11(17)13(12)23(19,21)22/h1-6H,7H2,(H,18,20)
InChIKeyBCIMZDCANIEVBE-UHFFFAOYSA-N
MW436.11 g/mol
LogP4.49
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662906) has the molecular formula C14H9BrCl2N2O3S and a molecular weight of 436.11 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68662906
Molecular FormulaC14H9BrCl2N2O3S
Molecular Weight436.11 g/mol
Exact Mass433.89
IUPAC Name2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C14H9BrCl2N2O3S/c15-10-4-2-1-3-8(10)7-19-14(20)18-12-6-9(16)5-11(17)13(12)23(19,21)22/h1-6H,7H2,(H,18,20)
InChIKeyBCIMZDCANIEVBE-UHFFFAOYSA-N
XLogP4.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.11
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 68662906) is 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BCIMZDCANIEVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2O3S/c15-10-4-2-1-3-8(10)7-19-14(20)18-12-6-9(16)5-11(17)13(12)23(19,21)22/h1-6H,7H2,(H,18,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 436.11 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).